4-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidine

• ChemBase编号: 774876
• 分子式: C26H29ClN4O2S
• 平均质量: 497.05206
• 单一同位素质量: 496.16997487
• SMILES: n1(c(nnc1SCc1cc(Cl)ccc1)C1CCN(Cc2cc3c(OCCO3)cc2)CC1)CC=C
• Canonical SMILES: C=CCn1c(nnc1C1CCN(CC1)Cc1ccc2c(c1)OCCO2)SCc1cccc(c1)Cl
• InChI: InChI=1S/C26H29ClN4O2S/c1-2-10-31-25(28-29-26(31)34-18-20-4-3-5-22(27)15-20)21-8-11-30(12-9-21)17-19-6-7-23-24(16-19)33-14-13-32-23/h2-7,15-16,21H,1,8-14,17-18H2
• InChIKey: ZBFJGIQFWMAPKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidine
• IUPAC传统名: 4-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidine
• 别名: 4-{4-allyl-5-[(3-chlorobenzyl)thio]-4H-1,2,4-triazol-3-yl}-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6822116
• LogD (pH = 7.4): 4.453846
• Log P: 5.233753
• 摩尔折射率: 140.7242 cm^3
• 极化性: 53.579975 Å^3
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.5
• LOG S: -6.98
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 8